Hi,
you can use ambpdb from the AmberTools to obtain a pdb file from your
protein's crd/top files, in which the atom charges from the force field
can be included. See the -pqr flag.
Regards,
Anselm
On 10/23/2020 10:11 AM, MYRIAN TORRES RICO wrote:
>
> Dear all,
>
>
> I want to calculate the potential surface of my protein, for this I
> need the charges of all the amino acids in the pdb, but they don't
> come ... how could I calculate them, with RESP?
>
> Thanx in advance,
>
> Myriam
>
>
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Received on Fri Oct 23 2020 - 01:30:03 PDT
